3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H24N2O9 — CID 87437496

About 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 87437496) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 87437496
• Molecular Formula: C18H24N2O9
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.15
• IUPAC Name: 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(C=O)ccc1OCCCO[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C18H24N2O9/c1-18(2,3)29-17(24)19-14(16(22)23)10-13-9-12(11-21)5-6-15(13)27-7-4-8-28-20(25)26/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: SBNXQIVCYGKOPZ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 154.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 87437496) is 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(C=O)ccc1OCCCO[N+](=O)[O-])C(=O)O.

What is the InChIKey of 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is SBNXQIVCYGKOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O9/c1-18(2,3)29-17(24)19-14(16(22)23)10-13-9-12(11-21)5-6-15(13)27-7-4-8-28-20(25)26/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,19,24)(H,22,23).

What are the key properties of 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 412.40 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 87437496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).